scholarly journals Synthesis and in vitro bioactivity evaluation of new glucose and xylitol ester derivatives of 5-aminosalicylic acid

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97295-97307 ◽  
Author(s):  
Samira Yousefi ◽  
Saadi Bayat ◽  
Mohd Basyaruddin Abdul Rahman ◽  
Intan Safinar Ismail ◽  
Elnaz Saki ◽  
...  
Keyword(s):  
In Silico ◽  
Parent Drug ◽  
Aminosalicylic Acid ◽  
In Vitro Bioactivity ◽  
Anti Cancer ◽  
Anti Inflammatory ◽  
Derivatives Of ◽  
Cancer Activity

Synthesis,in vitroanti-bacterial, anti-inflammatory and anti-cancer activity evaluations andin silicostudy of monosaccharide derivatives of mesalazine in comparison with parent drug.

Synthesis, Electronic Structure and Anti-Cancer Activity of the Phenyl Substituted Pyrazolo[1,5-a][1,3,5]triazines

2021 ◽  
Vol 25 ◽  
Author(s):  
Evgenia S. Veligina ◽  
Nataliya V. Obernikhina ◽  
Stepan G. Pilyo ◽  
Oleksiy D. Kachkovsky ◽  
Volodymyr S. Brovarets
Keyword(s):  
Electronic Transition ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Anti Cancer ◽  
Protein Molecules ◽  
Biological Affinity ◽  
Cancer Types ◽  
Derivatives Of ◽  
Cancer Activity

: Background: Synthesis of a series of 2-(dichloromethyl)pyrazolo[1,5- a][1,3,5]triazines was carried out and evaluated in vitro for their anticancer activity against a panel of 60 cell lines derived from nine cancer types. The joint quantum-chemical and experimental study of the influence of the extended πconjugated phenyl substituents on the electron structure of the pyrazolo[1,5-a][1,3,5]triazines as Pharmacophores were performed. It is shown that the decrease in the barriers to the rotation of phenyl substituents in compounds 1-7 possibly leads to an increase in the anti-cancer activity, which is in agreement with the change in the parameter biological affinity ϕ0. Analysis of the S0 → S1 electronic transitions (π→π*) of the pyrazolo[1,5-a][1,3,5]triazines shows that an increase in their intensity correlates with anti-cancer activity. Thus, the introduction of phenyl substituents increases the likelihood of investigated pyrazolo[1,5-a][1,3,5]triazines interacting with protein molecules (Biomolecule) by the π stacking mechanism. In both methyl and phenyl derivatives of pyrazolo[1,5-a][1,3,5]triazines, the second electronic transition includes the n-MO (the level of the lone electron pair in two-coordinated nitrogen atoms). The highest intensity of the η→π* electronic transition is observed in pyrazolo[1,5-a][1,3,5]triazine with pyridine residue, which does not exhibit anti-cancer activity, but exhibits antiviral activity [13]. It can be assumed that the possibility of the formation of [Pharmacophore-Biomolecule] complex by hydrogen bonding ([H-B]) mechanism with protein molecules increases.

scholarly journals Correction: In silico and in vitro studies on the anti-cancer activity of andrographolide targeting survivin in human breast cancer stem cells

PLoS ONE ◽  
2021 ◽  
Vol 16 (2) ◽  
pp. e0247694
Author(s):  
Septelia Inawati Wanandi ◽  
Agus Limanto ◽  
Elvira Yunita ◽  
Resda Akhra Syahrani ◽  
Melva Louisa ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Stem Cells ◽  
Cancer Stem Cells ◽  
In Silico ◽  
Human Breast Cancer ◽  
Breast Cancer Stem Cells ◽  
Human Breast ◽  
Anti Cancer ◽  
Cancer Activity

Design, synthesis, in vitro and in silico anti-cancer activity of 4H-chromenes with C4-active methine groups

2014 ◽  
Vol 24 (3) ◽  
pp. 1226-1240 ◽  
Author(s):  
A. Parthiban ◽  
M. Kumaravel ◽  
J. Muthukumaran ◽  
R. Rukkumani ◽  
R. Krishna ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
Anti Cancer ◽  
Cancer Activity

scholarly journals Phytochemical Profiling, In Vitro and In Silico Anti-Microbial and Anti-Cancer Activity Evaluations and Staph GyraseB and h-TOP-IIβ Receptor-Docking Studies of Major Constituents of Zygophyllum coccineum L. Aqueous-Ethanolic Extract and Its Subsequent Fractions: An Approach to Validate Traditional Phytomedicinal Knowledge

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 577
Author(s):  
Hamdoon A. Mohammed ◽  
Riaz A. Khan ◽  
Atef A. Abdel-Hafez ◽  
Marwa Abdel-Aziz ◽  
Eman Ahmed ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Activities ◽  
Symptomatic Relief ◽  
Ethanolic Extract ◽  
Spectrometric Analysis ◽  
Chloroform Fraction ◽  
Anti Cancer ◽  
Aqueous Ethanolic Extract ◽  
Cancer Activity

Zygophyllum coccineum, an edible halophytic plant, is part of the traditional medicine chest in the Mediterranean region for symptomatic relief of diabetes, hypertension, wound healing, burns, infections, and rheumatoid arthritis pain. The current study aimed to characterize Z. coccineum phytoconstituents, and the evaluations of the anti-microbial-biofilm, and anti-cancers bioactivities of the plant’s mother liquor, i.e., aqueous-ethanolic extract, and its subsequent fractions. The in silico receptors interaction feasibility of Z. coccineum major constituents with Staph GyraseB, and human topoisomerase-IIβ (h-TOP-IIβ) were conducted to confirm the plant’s anti-microbial and anti-cancer biological activities. Thirty-eight secondary metabolites of flavonoids, stilbene, phenolic acids, alkaloids, and coumarin classes identified by LC-ESI-TOF-MS spectrometric analysis, and tiliroside (kaempferol-3-O-(6′′′′-p-coumaroyl)-glucoside, 19.8%), zygophyloside-F (12.78%), zygophyloside-G (9.67%), and isorhamnetin-3-O-glucoside (4.75%) were identified as the major constituents. A superior biofilm obliteration activity established the minimum biofilm eradication concentration (MBEC) for the chloroform fraction at 3.9–15.63 µg/mL, as compared to the positive controls (15.63–31.25 µg/mL) against all the microbial strains that produced the biofilm under study, except the Aspergillus fumigatus. The aqueous-ethanolic extract showed cytotoxic effects with IC50 values at 3.47, 3.19, and 2.27 µg/mL against MCF-7, HCT-116, and HepG2 cell-lines, respectively, together with the inhibition of h-TOP-IIβ with IC50 value at 45.05 ng/mL in comparison to its standard referral inhibitor (staurosporine, IC50, 135.33 ng/mL). This conclusively established the anti-cancer activity of the aqueous-ethanolic extract that also validated by in silico receptor-binding predicted energy levels and receptor-site docking feasibility of the major constituents of the plant’s extract. The study helped to authenticate some of the traditional phytomedicinal properties of the anti-infectious nature of the plant.

Developing FGFR4 Inhibitors As Potential Anti-Cancer Agents Via In Silico Design, Supported by In Vitro and Cell-Based Testing

2013 ◽  
Vol 999 (999) ◽  
pp. 1-15
Author(s):  
H.K. Ho ◽  
G. Nemeth ◽  
Y.R. Ng ◽  
E. Pang ◽  
C. Szantai-Kis ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Design ◽  
Anti Cancer

Investigation of indole functionalized pyrazoles and oxadiazoles as anti-inflammatory agents: synthesis, in-vivo, in-vitro and in-silico analysis

2021 ◽  
pp. 105068
Author(s):  
Devendra Kumar ◽  
Ravi Ranjan Kumar ◽  
Shelly Pathania ◽  
Pankaj Kumar Singh ◽  
Sourav Kalra ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Anti Inflammatory ◽  
Silico Analysis

Macroporous resin extraction of PHNQs from Evechinus chloroticus sea urchin and their in vitro antioxidant, anti-bacterial and in silico anti-inflammatory activities

LWT ◽  
2020 ◽  
Vol 131 ◽  
pp. 109817
Author(s):  
Yakun Hou ◽  
Alan Carne ◽  
Michelle McConnell ◽  
Sonya Mros ◽  
Adnan A. Bekhit ◽  
...  
Keyword(s):  
Sea Urchin ◽  
In Silico ◽  
Macroporous Resin ◽  
Anti Inflammatory
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